3-(methylamino)-4-nitro-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxamide

C12H10F3N5O3 — CID 5150774

IUPAC3-(methylamino)-4-nitro-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxamide
SMILESCNc1nn(C(=O)Nc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10F3N5O3/c1-16-10-9(20(22)23)6-19(18-10)11(21)17-8-4-2-3-7(5-8)12(13,14)15/h2-6H,1H3,(H,16,18)(H,17,21)
InChIKeyNXKFZMZWMDAZIN-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.93
Rot. Bonds3

About 3-(methylamino)-4-nitro-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxamide

3-(methylamino)-4-nitro-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxamide (PubChem CID 5150774) has the molecular formula C12H10F3N5O3 and a molecular weight of 329.24 g/mol. Its IUPAC name is 3-(methylamino)-4-nitro-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxamide.

Molecular Properties

Compound Name3-(methylamino)-4-nitro-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxamide
PubChem CID5150774
Molecular FormulaC12H10F3N5O3
Molecular Weight329.24 g/mol
Exact Mass329.07
IUPAC Name3-(methylamino)-4-nitro-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxamide
SMILESCNc1nn(C(=O)Nc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10F3N5O3/c1-16-10-9(20(22)23)6-19(18-10)11(21)17-8-4-2-3-7(5-8)12(13,14)15/h2-6H,1H3,(H,16,18)(H,17,21)
InChIKeyNXKFZMZWMDAZIN-UHFFFAOYSA-N
XLogP2.93
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-N-methyl-4-nitro-1H-pyrazol-5-amine
CID 3813351
N-methyl-1-(4-methylphenyl)-4-nitro-1H-pyrazol-5-amine
CID 4318318
N-(1-methyl-1H-pyrazol-3-yl)-N'-[3-(trifluoromethyl)phenyl]urea
CID 971096
3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-1-carboxamide
CID 1473148
1-(4-fluorophenyl)-N-methyl-4-nitro-1H-pyrazol-5-amine
CID 3791257
2-(3-nitro-1H-pyrazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1508096
4-Nitro-1-[4-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 81254783
4-(4-nitro-1H-pyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 1257544
1-[3-(Difluoromethyl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 53611564
2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 841218
N-methyl-4-nitro-1-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine
CID 3652451
N-[2-Fluoro-5-(trifluoromethyl)phenyl]-2-(3-nitro-1H-pyrazol-1-YL)acetamide
CID 4766133

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-nitro-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxamide?
The IUPAC name of 3-(methylamino)-4-nitro-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxamide (CID 5150774) is 3-(methylamino)-4-nitro-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxamide.
What is the SMILES notation for 3-(methylamino)-4-nitro-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxamide?
The canonical SMILES for 3-(methylamino)-4-nitro-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxamide is CNc1nn(C(=O)Nc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(methylamino)-4-nitro-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxamide?
The InChIKey is NXKFZMZWMDAZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5O3/c1-16-10-9(20(22)23)6-19(18-10)11(21)17-8-4-2-3-7(5-8)12(13,14)15/h2-6H,1H3,(H,16,18)(H,17,21).
What are the key properties of 3-(methylamino)-4-nitro-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxamide?
3-(methylamino)-4-nitro-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxamide has a molecular weight of 329.24 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-nitro-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxamide is sourced from PubChem (CID 5150774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).